5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide

C42H54F6N14O6 — CID 56848441

About 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide

5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide (PubChem CID 56848441) has the molecular formula C42H54F6N14O6 and a molecular weight of 964.97 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide
• PubChem CID: 56848441
• Molecular Formula: C42H54F6N14O6
• Molecular Weight: 964.97 g/mol
• Exact Mass: 964.43
• IUPAC Name: 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide
• SMILES: NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNC3)cc2)c1OC1CCNC1
• InChI: InChI=1S/C42H54F6N14O6/c43-41(44,45)23-17-29(59-33(63)5-1-3-13-55-37(49)50)35(67-27-11-15-53-21-27)31(19-23)61-39(65)57-25-7-9-26(10-8-25)58-40(66)62-32-20-24(42(46,47)48)18-30(36(32)68-28-12-16-54-22-28)60-34(64)6-2-4-14-56-38(51)52/h7-10,17-20,27-28,53-54H,1-6,11-16,21-22H2,(H,59,63)(H,60,64)(H4,49,50,55)(H4,51,52,56)(H2,57,61,65)(H2,58,62,66)
• InChIKey: XKCNHZRWZXIFOX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 311.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.97
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide?

The IUPAC name of 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide (CID 56848441) is 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide.

What is the SMILES notation for 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide?

The canonical SMILES for 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide is NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNC3)cc2)c1OC1CCNC1.

What is the InChIKey of 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide?

The InChIKey is XKCNHZRWZXIFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F6N14O6/c43-41(44,45)23-17-29(59-33(63)5-1-3-13-55-37(49)50)35(67-27-11-15-53-21-27)31(19-23)61-39(65)57-25-7-9-26(10-8-25)58-40(66)62-32-20-24(42(46,47)48)18-30(36(32)68-28-12-16-54-22-28)60-34(64)6-2-4-14-56-38(51)52/h7-10,17-20,27-28,53-54H,1-6,11-16,21-22H2,(H,59,63)(H,60,64)(H4,49,50,55)(H4,51,52,56)(H2,57,61,65)(H2,58,62,66).

What are the key properties of 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide?

5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 964.97 g/mol, XLogP of 5.26, 20 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 56848441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).